[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate

C11H14Br2O4 — CID 16749596

IUPAC[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C=C(C)[C@H]1Br
InChIInChI=1S/C11H14Br2O4/c1-5-4-8(12)10(16-6(2)14)11(9(5)13)17-7(3)15/h4,8-11H,1-3H3/t8-,9+,10+,11-/m0/s1
InChIKeyGCJXUQFVKIUQCS-ZDCRXTMVSA-N
MW370.04 g/mol
LogP2.34
Rot. Bonds2

About [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate

[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate (PubChem CID 16749596) has the molecular formula C11H14Br2O4 and a molecular weight of 370.04 g/mol. Its IUPAC name is [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
PubChem CID16749596
Molecular FormulaC11H14Br2O4
Molecular Weight370.04 g/mol
Exact Mass367.93
IUPAC Name[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C=C(C)[C@H]1Br
InChIInChI=1S/C11H14Br2O4/c1-5-4-8(12)10(16-6(2)14)11(9(5)13)17-7(3)15/h4,8-11H,1-3H3/t8-,9+,10+,11-/m0/s1
InChIKeyGCJXUQFVKIUQCS-ZDCRXTMVSA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 11639385
[(1S,2R)-2,3-dibromocyclohex-3-en-1-yl] acetate
CID 10881047
[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate
CID 15529461
[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate
CID 44549439
[(1S,2S)-2-acetyloxy-5-bromo-3-(trifluoromethyl)cyclohex-3-en-1-yl] acetate
CID 16105052
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 16749390
[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11155911
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11653578
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 16749491
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 16749499
[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate
CID 59076583
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11340622

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate (CID 16749596) is [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C=C(C)[C@H]1Br.
What is the InChIKey of [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is GCJXUQFVKIUQCS-ZDCRXTMVSA-N. The full InChI is InChI=1S/C11H14Br2O4/c1-5-4-8(12)10(16-6(2)14)11(9(5)13)17-7(3)15/h4,8-11H,1-3H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate?
[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 370.04 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 16749596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).